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ALFAAESAR-ZINC02382128

 MMsINC code: MMs00022961
Type: Neutral
Formula: C9H6ClF3O2
SMILES:   Clc1ccc(cc1CC(O)=O)C(F)(F)F
InChI:   InChI=1/C9H6ClF3O2/c10-7-2-1-6(9(11,12)13)3-5(7)4-8(14)15/h1-3H,4H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.592 g/mol  logS: -3.20659  SlogP: 3.29737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983654  Sterimol/B1: 3.08336  Sterimol/B2: 3.16842  Sterimol/B3: 3.5503
  Sterimol/B4: 4.73365  Sterimol/L: 11.4004 
 
 Surface and Volume Properties
  Accessible surface: 380.483  Positive charged surface: 133.67  Negative charged surface: 246.813  Volume: 176.25
  Hydrophobic surface: 187.498  Hydrophilic surface: 192.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00022962
ALFAAESAR-ZINC02382128